Siesta

lp:~garsua/siesta/trunk-elsi-dm

Created by Victor GS on 2019-01-16 and last modified on 2019-01-16

Get this branch:: bzr branch lp:~garsua/siesta/trunk-elsi-dm

Only Victor GS can upload to this branch. If you are Victor GS please log in for upload directions.

Branch merges

No branches dependent on this one.

Ready for review for merging into lp:~albertog/siesta/trunk-elsi-dm

Alberto Garcia: Pending requested 2019-01-17

Superseded for merging into lp:siesta

Alberto Garcia: Needs Resubmitting on 2019-01-16

Related bugs

Link a bug report

Related blueprints

Branch information

Owner:: Victor GS

Project:: Siesta

Status:: Development

Recent revisions

696. By Victor GS on 2019-01-16

Cosmetic changes on m_elsi_interface.F90
- Removed "use fdf, only: fdf_get" from elsi_real_solver and elsi_complex_solver subroutines
- Unindented lines from 401 to 510 (in elsi_real_solver) and from 1351 to 1460 (in elsi_complex_solver)

695. By Alberto Garcia on 2019-01-15

Do not get the EDM during the SCF cycle + NTPoly support

* In compute_dm, the call to the ELSI ('get_dm') interface uses a
flag to disable the generation of the EDM matrix. In this case
only the DM is computed.

After the scf loop, in 'post_scf_work', a further call to the ELSI
interface requests (only) the EDM.

Note that this is achieved through a logical flag 'Get_EDM_Only',
which is not really appropriate. It would be better to have a
more explicit flag, such as:

output_mode="DM|EDM"

The ELSI shutdown has been moved towards the end of 'siesta_forces',
and the 'Siesta_Worker' logic preserved in that routine (even though
it is not working elsewhere).

* NTpoly support has been added to the interface

(Thanks to Victor M. Garcia-Suarez and Victor Yu)

694. By Alberto Garcia on 2018-10-10

Wrap MPI check on number of procs for ELSI solver

693. By Alberto Garcia on 2018-09-15

Add Si quantum dot test case for ELSI

692. By Alberto Garcia on 2018-09-14

Fix bug in computation of Delta-V for PEXSI mu bracketing

A new array is needed to properly update the value of the
change in potential.

(+ added a declaration for 'date_stamp' in the auxiliary
code for version compatibility)

691. By Alberto Garcia on 2018-08-30

Change the spin-reduction convention for entropy

For ELSI versions after 2018-08-17, there is no need to reduce over spins
when computing the entropy.

To use older versions (such as the 2.0.2 release), use the preprocessor symbol

SIESTA__ELSI__OLD_SPIN_CONVENTION

If the version is 'old', but the above symbol is not used, a compilation error will
be triggered. (This works by means of a call to 'elsi_get_datestamp', which was added just
around the same time as the spin-reduction-convention change: Aug 17 vs Aug 21, 2018.
ELSI versions in between will not work without further intervention.

690. By Alberto Garcia on 2018-07-10

Update documentation. Check that Nodes is a multiple of nk*nspin

689. By Alberto Garcia on 2018-07-04

Fix weight of DM and EDM. Working

688. By Alberto Garcia on 2018-07-04

Do not make shadow copies of elsi_global_comm

687. By Alberto Garcia on 2018-07-04

Change some ptrs to allocs. Fix communicators

Branch metadata

Branch format:: Branch format 7

Repository format:: Bazaar repository format 2a (needs bzr 1.16 or later)

Stacked on:: lp:siesta

This branch contains Public information

Everyone can see this information.

Subscribers

Victor GS